tert-butyl 5-(4-chloro-5-cyclopropyloxycarbonyl-2-fluorophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylate

C29H27Cl3FNO5 — CID 170973823

IUPACtert-butyl 5-(4-chloro-5-cyclopropyloxycarbonyl-2-fluorophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylate
SMILESCCn1c(C)c(-c2cc(C(=O)OC3CC3)c(Cl)cc2F)c(=O)c(C(=O)OC(C)(C)C)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H27Cl3FNO5/c1-6-34-14(2)23(18-12-17(20(31)13-22(18)33)27(36)38-16-8-9-16)26(35)24(28(37)39-29(3,4)5)25(34)15-7-10-19(30)21(32)11-15/h7,10-13,16H,6,8-9H2,1-5H3
InChIKeyCXTIBSRULVPMGE-UHFFFAOYSA-N
MW594.89 g/mol
LogP7.88
Rot. Bonds6

About tert-butyl 5-(4-chloro-5-cyclopropyloxycarbonyl-2-fluorophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylate

tert-butyl 5-(4-chloro-5-cyclopropyloxycarbonyl-2-fluorophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylate (PubChem CID 170973823) has the molecular formula C29H27Cl3FNO5 and a molecular weight of 594.89 g/mol. Its IUPAC name is tert-butyl 5-(4-chloro-5-cyclopropyloxycarbonyl-2-fluorophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(4-chloro-5-cyclopropyloxycarbonyl-2-fluorophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylate
PubChem CID170973823
Molecular FormulaC29H27Cl3FNO5
Molecular Weight594.89 g/mol
Exact Mass593.09
IUPAC Nametert-butyl 5-(4-chloro-5-cyclopropyloxycarbonyl-2-fluorophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylate
SMILESCCn1c(C)c(-c2cc(C(=O)OC3CC3)c(Cl)cc2F)c(=O)c(C(=O)OC(C)(C)C)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H27Cl3FNO5/c1-6-34-14(2)23(18-12-17(20(31)13-22(18)33)27(36)38-16-8-9-16)26(35)24(28(37)39-29(3,4)5)25(34)15-7-10-19(30)21(32)11-15/h7,10-13,16H,6,8-9H2,1-5H3
InChIKeyCXTIBSRULVPMGE-UHFFFAOYSA-N
XLogP7.88
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.89
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-5-[6-(3,4-dichlorophenyl)-1-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3-pyridinyl]-4-fluorobenzoic acid
CID 170973829
5-[5-(1-cyclopropylethoxycarbonyl)-2-fluorophenyl]-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
CID 170973832
5-[5-(1-cyclopentylethoxycarbonyl)-2-fluorophenyl]-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
CID 170973840
2-(3,4-dichlorophenyl)-5-(2,4-difluoro-3-methylphenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
CID 163387936
5-(3-chloro-2-fluorophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
CID 163388155
2-(3,4-dichlorophenyl)-5-(3,5-difluorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
CID 163388102
2-(3,4-dichlorophenyl)-1-ethyl-5-(4-fluoro-3-methylphenyl)-6-methyl-4-oxopyridine-3-carboxylic acid
CID 163388056
2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxo-5-phenylpyridine-3-carboxylic acid
CID 163387995
2-(3,4-dichlorophenyl)-1-ethyl-5-(5-fluoro-3-pyridinyl)-6-methyl-4-oxopyridine-3-carboxylic acid
CID 163388125
2-(3,4-dichlorophenyl)-1-ethyl-5-[4-(methoxymethyl)phenyl]-6-methyl-4-oxopyridine-3-carboxylic acid
CID 163388188
5-(3-chloro-4-methoxyphenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
CID 163387931
2-(3,4-dichlorophenyl)-5-(3-ethoxy-5-methylphenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
CID 163388146

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(4-chloro-5-cyclopropyloxycarbonyl-2-fluorophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylate?
The IUPAC name of tert-butyl 5-(4-chloro-5-cyclopropyloxycarbonyl-2-fluorophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylate (CID 170973823) is tert-butyl 5-(4-chloro-5-cyclopropyloxycarbonyl-2-fluorophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 5-(4-chloro-5-cyclopropyloxycarbonyl-2-fluorophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylate?
The canonical SMILES for tert-butyl 5-(4-chloro-5-cyclopropyloxycarbonyl-2-fluorophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylate is CCn1c(C)c(-c2cc(C(=O)OC3CC3)c(Cl)cc2F)c(=O)c(C(=O)OC(C)(C)C)c1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of tert-butyl 5-(4-chloro-5-cyclopropyloxycarbonyl-2-fluorophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylate?
The InChIKey is CXTIBSRULVPMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl3FNO5/c1-6-34-14(2)23(18-12-17(20(31)13-22(18)33)27(36)38-16-8-9-16)26(35)24(28(37)39-29(3,4)5)25(34)15-7-10-19(30)21(32)11-15/h7,10-13,16H,6,8-9H2,1-5H3.
What are the key properties of tert-butyl 5-(4-chloro-5-cyclopropyloxycarbonyl-2-fluorophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylate?
tert-butyl 5-(4-chloro-5-cyclopropyloxycarbonyl-2-fluorophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylate has a molecular weight of 594.89 g/mol, XLogP of 7.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(4-chloro-5-cyclopropyloxycarbonyl-2-fluorophenyl)-2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylate is sourced from PubChem (CID 170973823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).